Re: [gmx-users] Rigid water model

On Mar 14, 2014 11:06 PM, Michelle Aranha mara...@utk.edu wrote: Hi! I tried to reproduce results for rigid water with 895 molecules~1000 kg/m3 density, 10 ns NPT simulation (298 K 1 bar)with Parinello Rahman Barostat and Berendsen thermostat. Using a thermostat that produces the wrong

Re: [gmx-users] Rigid water model

Setting the compressibility in gromacs actually is just as way adjust the stiffness of the barostat. Berendsen thermostat guarantees a Cp that is too low. Try v-rescale or nose-Hoover. See http://pubs.acs.org/doi/abs/10.1021/ct300688p For more info. Sent from my iPhone On Mar 16, 2014, at

Re: [gmx-users] Rigid water model

V-rescale as thermostat does give approximately the correct value for Cp. Thanks!! -- View this message in context: http://gromacs.5086.x6.nabble.com/Rigid-water-model-tp5015158p5015202.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- Gromacs Users mailing list *

[gmx-users] Rigid water model

Hi! I tried to reproduce results for rigid water with 895 molecules~1000 kg/m3 density, 10 ns NPT simulation (298 K 1 bar)with Parinello Rahman Barostat and Berendsen thermostat. Here is my result for SPC water Kappa (J/m3)5.689E-10 Cp 22.8054 Cp- Cv 5.94102 The density,